7-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 418372
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCN(c2cc(ncn2)CC)CC1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H24N4O2/c1-3-17-12-20(23-14-22-17)25-8-6-24(7-9-25)13-16-4-5-18-15(2)10-21(26)27-19(18)11-16/h4-5,10-12,14H,3,6-9,13H2,1-2H3
• InChIKey: JMWRIOKXKWQUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3937917
• LogD (pH = 7.4): 3.0795834
• Log P: 3.265244
• 摩尔折射率: 107.1181 cm^3
• 极化性: 40.084213 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4